1-{1H-pyrrolo[2,3-b]pyridin-6-yl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 680598
• Molecular Formular: C19H19N5O
• Molecular Mass: 333.38706
• Monoisotopic Mass: 333.15896025
• SMILES: n1c(N2CCC3(C(=O)Nc4c(N3)cccc4)CC2)ccc2c1[nH]cc2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C19H19N5O/c25-18-19(23-15-4-2-1-3-14(15)21-18)8-11-24(12-9-19)16-6-5-13-7-10-20-17(13)22-16/h1-7,10,23H,8-9,11-12H2,(H,20,22)(H,21,25)
• InChIKey: QEGLEZDEHOUZQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1H-pyrrolo[2,3-b]pyridin-6-yl}-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-{1H-pyrrolo[2,3-b]pyridin-6-yl}-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.972439
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8264388
• LogD (pH = 7.4): 2.3595603
• Log P: 2.374146
• Molar Refractivity: 99.7408 cm^3
• Polarizability: 36.631657 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 1.63
• LOG S: -3.02
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 1